Molecule card · MolClass #40967
17516887
17516887: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17516887Mitochondrial Fusion · compound_name
- MolClass ID
- 40967
- InChIKey
- IRFSYGFJXKHDJI-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)cc(c1)C(=O)NCC(=O)OCc3cc(cc2COCOc23)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C20H20N2O7/c1-12-3-13(2)5-14(4-12)20(24)21-8-18(23)28-10-16-7-17(22(25)26)6-15-9-27-11-29-19(15)16/h3-7H,8-11H2,1-2H3,(H,21,24)
- Stored Murcko scaffold
- O([CH]CN[CH]c1ccccc1)Cc2cccc3c2OCOC3
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.156
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 17516887